2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol

C7H17NO2S — CID 91083217

IUPAC2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol
SMILESCC(C)SC(C(O)O)N(C)C
InChIInChI=1S/C7H17NO2S/c1-5(2)11-6(7(9)10)8(3)4/h5-7,9-10H,1-4H3
InChIKeyRVZBUESJXLCSJW-UHFFFAOYSA-N
MW179.28 g/mol
LogP0.33
Rot. Bonds4

About 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol

2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol (PubChem CID 91083217) has the molecular formula C7H17NO2S and a molecular weight of 179.28 g/mol. Its IUPAC name is 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol.

Molecular Properties

Compound Name2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol
PubChem CID91083217
Molecular FormulaC7H17NO2S
Molecular Weight179.28 g/mol
Exact Mass179.10
IUPAC Name2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol
SMILESCC(C)SC(C(O)O)N(C)C
InChIInChI=1S/C7H17NO2S/c1-5(2)11-6(7(9)10)8(3)4/h5-7,9-10H,1-4H3
InChIKeyRVZBUESJXLCSJW-UHFFFAOYSA-N
XLogP0.33
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol?
The IUPAC name of 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol (CID 91083217) is 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol.
What is the SMILES notation for 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol?
The canonical SMILES for 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol is CC(C)SC(C(O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol?
The InChIKey is RVZBUESJXLCSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2S/c1-5(2)11-6(7(9)10)8(3)4/h5-7,9-10H,1-4H3.
What are the key properties of 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol?
2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol has a molecular weight of 179.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-propan-2-ylsulfanylethane-1,1-diol is sourced from PubChem (CID 91083217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).